Effect of halide-mixing on the electronic transport properties of organometallic perovskites

Research output: Contribution to journalArticle

14 Citations (Scopus)


Using density-functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of iodide/chloride and iodide/bromide mixing on the electronic transport in lead based organometallic perovskite CH3NH3PbI3, which is known to be an effective tool to tune the electronic and optical properties of such materials. We found that depending on the level and position of the halide-mixing, the electronic transport can be increased by more than a factor of 4 for a given voltage biasing. The largest current is observed for small concentration of bromide substitutions located at the equatorial sites. However, full halide substitution has a negative effect on the transport properties of this material: the current drops by an order of magnitude for both CH3NH3PbCl3 and CH3NH3PbBr3 samples.

Original languageEnglish
Pages (from-to)2-10
Number of pages9
JournalSolar Energy Materials and Solar Cells
Publication statusPublished - 1 Apr 2016



  • Density functional theory
  • Electronic transport
  • Green's functions
  • Hybrid perovskite

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films

Cite this